(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid

C39H34N2O5 — CID 44593788

IUPAC(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](CC(=O)O)CC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N2O5/c1-46-39(45)41(38-33-23-13-11-21-31(33)32-22-12-14-24-34(32)38)30(26-36(43)44)25-35(42)40(29-19-9-4-10-20-29)37(27-15-5-2-6-16-27)28-17-7-3-8-18-28/h2-24,30,37-38H,25-26H2,1H3,(H,43,44)/t30-/m0/s1
InChIKeyQVDJQEVXTUGDEC-PMERELPUSA-N
MW610.71 g/mol
LogP7.88
Rot. Bonds10

About (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid

(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid (PubChem CID 44593788) has the molecular formula C39H34N2O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
PubChem CID44593788
Molecular FormulaC39H34N2O5
Molecular Weight610.71 g/mol
Exact Mass610.25
IUPAC Name(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](CC(=O)O)CC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N2O5/c1-46-39(45)41(38-33-23-13-11-21-31(33)32-22-12-14-24-34(32)38)30(26-36(43)44)25-35(42)40(29-19-9-4-10-20-29)37(27-15-5-2-6-16-27)28-17-7-3-8-18-28/h2-24,30,37-38H,25-26H2,1H3,(H,43,44)/t30-/m0/s1
InChIKeyQVDJQEVXTUGDEC-PMERELPUSA-N
XLogP7.88
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
CID 69135813
ethyl (2S)-2-(9H-fluoren-9-yl)-2-(N-methoxycarbonylanilino)acetate
CID 54280060
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
3-[2-[2-[2-[2-[9H-fluoren-9-yl(methoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67304548
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid (CID 44593788) is (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](CC(=O)O)CC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid?
The InChIKey is QVDJQEVXTUGDEC-PMERELPUSA-N. The full InChI is InChI=1S/C39H34N2O5/c1-46-39(45)41(38-33-23-13-11-21-31(33)32-22-12-14-24-34(32)38)30(26-36(43)44)25-35(42)40(29-19-9-4-10-20-29)37(27-15-5-2-6-16-27)28-17-7-3-8-18-28/h2-24,30,37-38H,25-26H2,1H3,(H,43,44)/t30-/m0/s1.
What are the key properties of (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid?
(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid has a molecular weight of 610.71 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 44593788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).